Computational Modeling and Simulation of Aqueous Solution of Ionic Liquids at Mesoscale

  • Markutsya, Sergiy (PI)

Grants and Contracts Details


For the U.S. aviation industry to continue to grow, NASA has launched the Advanced Air Vehicles Program with the goal to make the nation’s air transportation system more efficient, safe, and sustainable. Development of supercapacitors capable of both high energy density and high power density is of interest for all NASA Mission Directorates. Ionic liquids electrolytes can be used in supercapacitors with the electric double layer (EDL) technology were energy is stored at the electrode surface with the electrolyte interfacial layer. Ionic liquids (ILs) are appealing electrolytes because they have low volatility, moderate reactivity, low flammability, a wider liquid range, and more electrochemically stable than most organic solvents. Both, experimental and computational approaches are used to study these systems. Computer simulations are capable of providing level of details unreachable for most experimental techniques. The focus of this project is to perform a coarse-grained molecular dynamics (CGMD) computer simulations for aqueous solution of ionic liquids at larger time scale and length scale when compared to all-atom molecular dynamics (MD). The specific goals of this project are: (1) Develop coarse-grained models for a system of aqueous solution of ionic liquids for different ILs concentration, (2) using a newly developed coarse-graining method perform CGMD simulations for accurate representation of such properties as: dynamics, viscosity, and structure of coarse-grained systems, (3) determine the correlation between ILs concentration and systems’ viscosity and validate the results by comparing with the available experimental results, (4) support NASA’s technical and educational mission by training students in science and engineering disciplines. The proposed project is applicable to several important NASA applications in both aeronautics, e.g. hybrid electric aircraft, space technology, e.g. rovers, ISS, Human Exploration and Operations Mission Directorate, etc. that require advanced energy storage technology. Specifically, the proposed work is aligned with the technology development prioritizes of Aeronautics Research Mission Directorate, Advanced Air Vehicles Program. This project is also aligned with the national and Kentucky Statewide NASA EPSCoR Program Objectives as well as the Space Technology Mission Directorate, and Advanced Space Power Systems project. This project will be performed in collaboration with researchers at the NASA Ames Research Center.
Effective start/end date1/1/1912/31/19


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